Showing metabocard for DG(22:1n9/0:0/20:4n6) (BMDB0096572)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:55:08 UTC
Update Date2020-04-22 18:58:58 UTC
BMDB IDBMDB0096572
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(22:1n9/0:0/20:4n6)
DescriptionDG(22:1n9/0:0/20:4n6) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-Hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (13Z)-docos-13-enoic acidHMDB
Diacylglycerol(22:1W9/0:0/20:4W6)HMDB
1-Erucoyl-3-arachidonoyl-sn-glycerolHMDB
Diacylglycerol(22:1/0:0/20:4)HMDB
Diacylglycerol(22:1n9/0:0/20:4n6)HMDB
DG(22:1W9/0:0/20:4W6)HMDB
DiglycerideHMDB
Diacylglycerol(42:5)HMDB
DAG(42:5)HMDB
DG(22:1/0:0/20:4)HMDB
DiacylglycerolHMDB
DAG(22:1W9/0:0/20:4W6)HMDB
DAG(22:1N9/0:0/20:4N6)HMDB
DAG(22:1/0:0/20:4)HMDB
1-(13Z-Docosenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerolHMDB
DG(42:5)HMDB
DG(22:1n9/0:0/20:4n6)Lipid Annotator
Chemical FormulaC45H78O5
Average Molecular Weight699.114
Monoisotopic Molecular Weight698.584925612
IUPAC Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,43,46H,3-11,13,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1
InChI KeyDKWUBPVXICWTKQ-IECXURCBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.42ALOGPS
logP14.64ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity219.29 m³·mol⁻¹ChemAxon
Polarizability91.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-2119225000-69eec22cf9a7efe46251View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0200-2029010000-28b5d82c4069bc650db4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2139010000-b014d11f1146f8331fc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-1009004000-355d48a4403fccdee037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tr-4039000000-5762b582f0fa4396fcccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-4019000000-b313167e9502ba67f26cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056257
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098717
KNApSAcK IDNot Available
Chemspider ID74854606
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801959
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available